3-bromo-2-methyl-N-(3-methylsulfanylbutyl)benzamide

C13H18BrNOS — CID 115659875

IUPAC3-bromo-2-methyl-N-(3-methylsulfanylbutyl)benzamide
SMILESCSC(C)CCNC(=O)c1cccc(Br)c1C
InChIInChI=1S/C13H18BrNOS/c1-9(17-3)7-8-15-13(16)11-5-4-6-12(14)10(11)2/h4-6,9H,7-8H2,1-3H3,(H,15,16)
InChIKeyDMHUOPWBGNMGFP-UHFFFAOYSA-N
MW316.26 g/mol
LogP3.63
Rot. Bonds5

About 3-bromo-2-methyl-N-(3-methylsulfanylbutyl)benzamide

3-bromo-2-methyl-N-(3-methylsulfanylbutyl)benzamide (PubChem CID 115659875) has the molecular formula C13H18BrNOS and a molecular weight of 316.26 g/mol. Its IUPAC name is 3-bromo-2-methyl-N-(3-methylsulfanylbutyl)benzamide.

Molecular Properties

Compound Name3-bromo-2-methyl-N-(3-methylsulfanylbutyl)benzamide
PubChem CID115659875
Molecular FormulaC13H18BrNOS
Molecular Weight316.26 g/mol
Exact Mass315.03
IUPAC Name3-bromo-2-methyl-N-(3-methylsulfanylbutyl)benzamide
SMILESCSC(C)CCNC(=O)c1cccc(Br)c1C
InChIInChI=1S/C13H18BrNOS/c1-9(17-3)7-8-15-13(16)11-5-4-6-12(14)10(11)2/h4-6,9H,7-8H2,1-3H3,(H,15,16)
InChIKeyDMHUOPWBGNMGFP-UHFFFAOYSA-N
XLogP3.63
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.26
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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3-bromo-2-methyl-N-[(1-methylsulfanylcyclopropyl)methyl]benzamide
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3-hydroxy-N-(3-methylsulfanylbutyl)naphthalene-2-carboxamide
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3-bromo-N-(2-bromoprop-2-enyl)-2-methylbenzamide
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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-methyl-N-(3-methylsulfanylbutyl)benzamide?
The IUPAC name of 3-bromo-2-methyl-N-(3-methylsulfanylbutyl)benzamide (CID 115659875) is 3-bromo-2-methyl-N-(3-methylsulfanylbutyl)benzamide.
What is the SMILES notation for 3-bromo-2-methyl-N-(3-methylsulfanylbutyl)benzamide?
The canonical SMILES for 3-bromo-2-methyl-N-(3-methylsulfanylbutyl)benzamide is CSC(C)CCNC(=O)c1cccc(Br)c1C.
What is the InChIKey of 3-bromo-2-methyl-N-(3-methylsulfanylbutyl)benzamide?
The InChIKey is DMHUOPWBGNMGFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNOS/c1-9(17-3)7-8-15-13(16)11-5-4-6-12(14)10(11)2/h4-6,9H,7-8H2,1-3H3,(H,15,16).
What are the key properties of 3-bromo-2-methyl-N-(3-methylsulfanylbutyl)benzamide?
3-bromo-2-methyl-N-(3-methylsulfanylbutyl)benzamide has a molecular weight of 316.26 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-methyl-N-(3-methylsulfanylbutyl)benzamide is sourced from PubChem (CID 115659875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).